Basic Information
Formula
AlFe
MP-ID
mp-985578
Elements
2
Sites
2
Density
4.6143
g/cm³
Volume
29.81
ų
Cell a
2.6502
Å
Cell b
2.6502
Å
Cell c
4.9004
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.10 | 4.9004 | 33.2 | (0,0,0,1) |
| 36.68 | 2.4502 | 40.6 | (0,0,0,2) |
| 39.25 | 2.2951 | 100.0 | (1,0,-1,0) |
| 43.54 | 2.0785 | 20.1 | (1,0,-1,1) |
| 54.81 | 1.6750 | 71.1 | (1,0,-1,2) |
| 56.32 | 1.6335 | 1.4 | (0,0,0,3) |
| 70.80 | 1.3308 | 3.7 | (1,0,-1,3) |
| 71.15 | 1.3251 | 5.1 | (1,1,-2,0) |
| 71.15 | 1.3251 | 10.3 | (2,-1,-1,0) |
| 74.12 | 1.2792 | 1.1 | (1,1,-2,1) |
| 74.12 | 1.2792 | 2.1 | (2,-1,-1,1) |
| 77.99 | 1.2251 | 3.9 | (0,0,0,4) |
| 82.82 | 1.1656 | 19.9 | (2,-1,-1,2) |
| 84.41 | 1.1476 | 6.3 | (2,0,-2,0) |
| 84.41 | 1.1476 | 3.2 | (2,-2,0,0) |
| 87.25 | 1.1173 | 1.3 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
0.46102
eV/atom
Energy/atom
-5.64678
eV/atom
Energy above Hull
0.7879
eV/atom
Uncorrected Energy
-5.6468
eV/atom
Volume/atom
14.90
ų
c/a Ratio
1.8491
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4494
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.082170
μB/ų
Elastic Properties
KVRH
90.176
GPa
GVRH
5.364
GPa
Young's Modulus E
15.779
GPa
Poisson Ratio ν
0.471
Pugh Ratio K/G
16.811
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
8.249
Lame λ
86.600
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.554
Family
Fe-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985578
Reference Citation
The crystal structure and related material properties of AlFe were obtained from the Materials Project database (MP-ID: mp-985578, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65017176
_cell_length_b 2.65017176
_cell_length_c 4.90041400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999402
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe
_chemical_formula_sum 'Al1 Fe1'
_cell_volume 29.80653372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
